2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C36H32ClFN4O4 — CID 150530483

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4cc(-c5ccccc5)cc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C36H32ClFN4O4/c37-28-8-6-26(30(38)19-28)22-46-35-18-27(23-4-2-1-3-5-23)16-32(40-35)24-10-13-41(14-11-24)21-34-39-31-9-7-25(36(43)44)17-33(31)42(34)20-29-12-15-45-29/h1-10,16-19,29H,11-15,20-22H2,(H,43,44)/t29-/m0/s1
InChIKeyIDSPXMRDIPSMFP-LJAQVGFWSA-N
MW639.13 g/mol
LogP7.25
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150530483) has the molecular formula C36H32ClFN4O4 and a molecular weight of 639.13 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150530483
Molecular FormulaC36H32ClFN4O4
Molecular Weight639.13 g/mol
Exact Mass638.21
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4cc(-c5ccccc5)cc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C36H32ClFN4O4/c37-28-8-6-26(30(38)19-28)22-46-35-18-27(23-4-2-1-3-5-23)16-32(40-35)24-10-13-41(14-11-24)21-34-39-31-9-7-25(36(43)44)17-33(31)42(34)20-29-12-15-45-29/h1-10,16-19,29H,11-15,20-22H2,(H,43,44)/t29-/m0/s1
InChIKeyIDSPXMRDIPSMFP-LJAQVGFWSA-N
XLogP7.25
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190506
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090420
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612976
2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129295
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 169090724
methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155095929
2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170764750
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(3-methyl-2H-indazol-5-yl)-1-(oxetan-2-ylmethyl)benzimidazole
CID 169168488
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760625
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090546

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150530483) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cc(-c5ccccc5)cc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is IDSPXMRDIPSMFP-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H32ClFN4O4/c37-28-8-6-26(30(38)19-28)22-46-35-18-27(23-4-2-1-3-5-23)16-32(40-35)24-10-13-41(14-11-24)21-34-39-31-9-7-25(36(43)44)17-33(31)42(34)20-29-12-15-45-29/h1-10,16-19,29H,11-15,20-22H2,(H,43,44)/t29-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 639.13 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150530483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).